Information card for entry 7232772

Structure parameters

• Formula: C13 H15 Br O
• Calculated formula: C13 H15 Br O
• Title of publication: Electrochemical halogenation/semi-pinacol rearrangement of allylic alcohols using inorganic halide salt: an eco-friendly route to the synthesis of β-halocarbonyls
• Authors of publication: Chen, Chao; Kang, Jun-Chen; Mao, Chen; Dong, Jia-Wei; Xie, Yu-Yang; Ding, Tong-Mei; Tu, Yong-Qiang; Chen, Zhi-Min; Zhang, Shu-Yu
• Journal of publication: Green Chemistry
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 15
• Pages of publication: 4014
• a: 10.5578 ± 0.0011 Å
• b: 7.5212 ± 0.0016 Å
• c: 15.993 ± 0.002 Å
• α: 90°
• β: 108.303 ± 0.011°
• γ: 90°
• Cell volume: 1205.7 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1928
• Weighted residual factors for all reflections included in the refinement: 0.1968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No